N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 828599
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCc1nc(no1)Cc1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H17N5O3/c26-17-9-5-4-8-14(17)15-11-16(24-23-15)20(27)21-12-19-22-18(25-28-19)10-13-6-2-1-3-7-13/h1-9,11,26H,10,12H2,(H,21,27)(H,23,24)
• InChIKey: SZAWWLHKUMWUKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5-(2-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.813012
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.9644065
• LogD (pH = 7.4): 2.9483256
• Log P: 2.9646244
• 摩尔折射率: 104.2451 cm^3
• 极化性: 39.43389 Å^3
• 极化表面积: 116.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.77
• LOG S: -2.01
• 极化表面积: 116.93 Å^2
• 可自由旋转的化学键: 6